GENERAL INFO

Title: 000242187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1524.26891230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8096 -2.3793 1.4448 2.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9294 -125.6295 -117.1686 -2.2790 -4.5257 -0.2385

JOB |

Energies

Energy Value Units
SCF Done: -1524.26888318 Eh
Zero-point correction 0.226786 Eh
Thermal correction to Energy 0.244538 Eh
Thermal correction to Enthalpy 0.245483 Eh
Thermal correction to Gibbs Free Energy 0.176121 Eh
Sum of electronic and zero-point Energies -1524.042098 Eh
Sum of electronic and thermal Energies -1524.024345 Eh
Sum of electronic and thermal Enthalpies -1524.023401 Eh
Sum of electronic and thermal Free Energies -1524.092762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8961 -1.9682 -1.9308 2.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4612 -116.1525 -125.7914 2.9727 -0.8308 -0.6863

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